Cnidioside B methyl ester
PubChem CID: 45359747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cnidioside B methyl ester, 158500-59-5, methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate, CnidiosideBmethylester, HY-N3606, AKOS032948841, NCGC00385419-01, DA-51999, FS-10436, CS-0023929, 5-Benzofuranpropanoic acid, 6-(-D-glucopyranosyloxy)-7-methoxy-, methyl ester, METHYL 3-(7-METHOXY-6-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1-BENZOFURAN-5-YL)PROPANOATE, NCGC00385419-01_C19H24O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy-, methyl ester |
|---|---|
| Topological Polar Surface Area | 148.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C19H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AARIHENRSOEJOC-DGQOTAAJSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.525 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.935 |
| Compound Name | Cnidioside B methyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.237079372413794 |
| Inchi | InChI=1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1 |
| Smiles | COC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)OC)C=CO2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients